N-[2-(1-benzothiophen-2-yl)-2-hydroxyethyl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide

• ChemBase ID: 863604
• Molecular Formular: C19H22N4O2S
• Molecular Mass: 370.46858
• Monoisotopic Mass: 370.14634696
• SMILES: n12nc(cc1CNCC2)CCC(=O)NCC(c1sc2c(c1)cccc2)O
• Canonical SMILES: O=C(NCC(c1cc2c(s1)cccc2)O)CCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C19H22N4O2S/c24-16(18-9-13-3-1-2-4-17(13)26-18)12-21-19(25)6-5-14-10-15-11-20-7-8-23(15)22-14/h1-4,9-10,16,20,24H,5-8,11-12H2,(H,21,25)
• InChIKey: IPJYQMNRQLGVGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1-benzothiophen-2-yl)-2-hydroxyethyl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• IUPAC Traditional name: N-[2-(1-benzothiophen-2-yl)-2-hydroxyethyl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• Synonyms: N-[2-(1-benzothien-2-yl)-2-hydroxyethyl]-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.563746
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.9288336
• LogD (pH = 7.4): 0.74498624
• Log P: 1.1834997
• Molar Refractivity: 112.0209 cm^3
• Polarizability: 40.164494 Å^3
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.57
• LOG S: -3.24
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 6